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ok for now with search

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Pierre-Francois Loos 2023-11-04 16:59:54 +01:00
parent 925dc64bc8
commit 849bb698f1
1 changed files with 1 additions and 1 deletions
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src/HF/GHF_search.f90
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@ -146,7 +146,7 @@ subroutine GHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
call phLR_A(ispin,.false.,nBas2,nC,nO,nV,nR,nS,1d0,e,ERI_MO,Aph) call phLR_A(ispin,.false.,nBas2,nC,nO,nV,nR,nS,1d0,e,ERI_MO,Aph)
call phLR_B(ispin,.false.,nBas2,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph) call phLR_B(ispin,.false.,nBas2,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
AB(:,:) = Aph(:,:) + Bph(:,:) AB(:,:) = Aph(:,:) - Bph(:,:)
call diagonalize_matrix(nS,AB,Om) call diagonalize_matrix(nS,AB,Om)
Om(:) = 0.5d0*Om(:) Om(:) = 0.5d0*Om(:)